(4aR,7aS)-1-(pyrimidin-2-yl)-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 335382
• 分子式: C14H17F3N4O3S
• 平均质量: 378.3699896
• 单一同位素质量: 378.09734608
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCC(F)(F)F)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N4O3S/c15-14(16,17)3-2-12(22)20-6-7-21(13-18-4-1-5-19-13)11-9-25(23,24)8-10(11)20/h1,4-5,10-11H,2-3,6-9H2/t10-,11+/m0/s1
• InChIKey: AXKNBGIDRVGKOY-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(4,4,4-trifluorobutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-(4,4,4-trifluorobutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.02392007
• LogD (pH = 7.4): 0.025713343
• Log P: 0.02573626
• 摩尔折射率: 82.3716 cm^3
• 极化性: 31.622536 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.74
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4